1-[2-fluoro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine

C11H13FN4S — CID 113431758

IUPAC1-[2-fluoro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
SMILESCC(N)c1c(F)cccc1Sc1ncnn1C
InChIInChI=1S/C11H13FN4S/c1-7(13)10-8(12)4-3-5-9(10)17-11-14-6-15-16(11)2/h3-7H,13H2,1-2H3
InChIKeyMGQFCMCQOPBHLS-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.13
Rot. Bonds3

About 1-[2-fluoro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine

1-[2-fluoro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine (PubChem CID 113431758) has the molecular formula C11H13FN4S and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-[2-fluoro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name1-[2-fluoro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
PubChem CID113431758
Molecular FormulaC11H13FN4S
Molecular Weight252.32 g/mol
Exact Mass252.08
IUPAC Name1-[2-fluoro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
SMILESCC(N)c1c(F)cccc1Sc1ncnn1C
InChIInChI=1S/C11H13FN4S/c1-7(13)10-8(12)4-3-5-9(10)17-11-14-6-15-16(11)2/h3-7H,13H2,1-2H3
InChIKeyMGQFCMCQOPBHLS-UHFFFAOYSA-N
XLogP2.13
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-[5-fluoro-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 113431756
1-[5-fluoro-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 113431741
1-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol
CID 104604418
1-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine
CID 104603281
(1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine
CID 113431757
5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline
CID 104602805
(1R)-1-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol
CID 113431911
1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 104603360
(1S)-1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 113431748
(1R)-1-[2-(4-bromophenyl)sulfanyl-6-fluorophenyl]ethanamine
CID 55184086
1-[2-(2,4-difluorophenyl)sulfanyl-6-fluorophenyl]ethanamine
CID 43345496
[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanol
CID 104604417

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
The IUPAC name of 1-[2-fluoro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine (CID 113431758) is 1-[2-fluoro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine.
What is the SMILES notation for 1-[2-fluoro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
The canonical SMILES for 1-[2-fluoro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine is CC(N)c1c(F)cccc1Sc1ncnn1C.
What is the InChIKey of 1-[2-fluoro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
The InChIKey is MGQFCMCQOPBHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4S/c1-7(13)10-8(12)4-3-5-9(10)17-11-14-6-15-16(11)2/h3-7H,13H2,1-2H3.
What are the key properties of 1-[2-fluoro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine?
1-[2-fluoro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine has a molecular weight of 252.32 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine is sourced from PubChem (CID 113431758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).